1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid

C13H17N3O5 — CID 104594572

IUPAC1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-13(11(19)20)4-2-3-5-16(13)10(18)7-8-6-9(17)15-12(21)14-8/h6H,2-5,7H2,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyKEJLNBBAKHBBSY-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.54
Rot. Bonds3

About 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid

1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104594572) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104594572
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-13(11(19)20)4-2-3-5-16(13)10(18)7-8-6-9(17)15-12(21)14-8/h6H,2-5,7H2,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyKEJLNBBAKHBBSY-UHFFFAOYSA-N
XLogP-0.54
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid (CID 104594572) is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is KEJLNBBAKHBBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(11(19)20)4-2-3-5-16(13)10(18)7-8-6-9(17)15-12(21)14-8/h6H,2-5,7H2,1H3,(H,19,20)(H2,14,15,17,21).
What are the key properties of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid?
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104594572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).